(1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C27H17ClFNO5 — CID 98128335

About (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98128335) has the molecular formula C27H17ClFNO5 and a molecular weight of 489.89 g/mol. Its IUPAC name is (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98128335
• Molecular Formula: C27H17ClFNO5
• Molecular Weight: 489.89 g/mol
• Exact Mass: 489.08
• IUPAC Name: (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccc(F)cc1)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C27H17ClFNO5/c28-16-9-7-15(8-10-16)22-20-21(26(34)30(25(20)33)13-14-5-11-17(29)12-6-14)27(35-22)23(31)18-3-1-2-4-19(18)24(27)32/h1-12,20-22H,13H2/t20-,21+,22+/m1/s1
• InChIKey: WAKYVJKBABUFKL-FSSWDIPSSA-N
• XLogP: 4.17
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.89
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98128335) is (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccc(F)cc1)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O.

What is the InChIKey of (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is WAKYVJKBABUFKL-FSSWDIPSSA-N. The full InChI is InChI=1S/C27H17ClFNO5/c28-16-9-7-15(8-10-16)22-20-21(26(34)30(25(20)33)13-14-5-11-17(29)12-6-14)27(35-22)23(31)18-3-1-2-4-19(18)24(27)32/h1-12,20-22H,13H2/t20-,21+,22+/m1/s1.

What are the key properties of (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 489.89 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98128335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).